Related papers: Quantum Algorithm for Simulating Single-Molecule E…
The performance potential for simulating quantum electron transport on graphical processing units (GPUs) is studied. Using graphene ribbons of realistic sizes as an example it is shown that GPUs provide significant speed-ups in comparison…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
A promising way to scale up superconducting quantum computers is to link different devices together using propagating photons. Correspondingly, accurately modeling the quantum information transfer in such quantum interconnects is critical…
When driven by a potential bias between two finite reservoirs, the particle current across a quantum system evolves from an initial loading through a coherent, followed by a metastable phase, and ultimately fades away upon equilibration. We…
Since the concepts for the implementation of data storage and logic gates used in conventional electronics cannot be simply downscaled to the level of single molecule devices, new architectural paradigms are needed, where quantum…
In the literature, the study of electron transport in quantum devices is mainly devoted to DC properties. The fluctuations of the electrical current around these DC values, the so-called quantum noise, are much less analyzed. The…
A quantum simulator is a device engineered to reproduce the properties of an ideal quantum model. It allows the study of quantum systems that cannot be efficiently simulated on classical computers. While a universal quantum computer is also…
Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly-bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly-bound…
Quantum computers hold great promise for arriving at exact simulations of nuclear dynamical processes (e.g., scattering and reactions) that are paramount to the study of nuclear matter at the limit of stability and to explaining the…
Traditionally, the understanding of quantum transport, coherent and ballistic1, relies on the measurement of macroscopic properties such as the conductance. While powerful when coupled to statistical theories, this approach cannot provide a…
Achieving control over the electron spin in quantum dots (artificial atoms) or real atoms promises access to new technologies in conventional and in quantum information processing. Here we review our proposal for quantum computing with…
Based on our recent work on quantum transport [Li et al., Phys. Rev. B 71, 205304 (2005)], where the calculation of transport current by means of quantum master equation was presented, in this paper we show how an efficient calculation can…
Coherent electron displacement is a conventional strategy for processing quantum information, as it enables to interconnect distinct sites in a network of atoms. The efficiency of the processing relies on the precise control of the…
Conduction of electrons in matter is ultimately described by quantum mechanics. Yet at low frequency or long time scales, low temperature quantum transport is perfectly described by this very simple idea: electrons are emitted by the…
The computation of molecular excitation energies is essential for predicting photo-induced reactions of chemical and technological interest. While the classical computing resources needed for this task scale poorly, quantum algorithms…
We review the properties of electron shuttles, i.e. nanoelectromechanical devices that transport electrons one-by-one by utilizing a combination of electronic and mechanical degrees of freedom. We focus on the extreme quantum limit, where…
Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice. Transition path sampling overcomes this…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…
We develop and implement two realizations of quantum graph neural networks (QGNN), applied to the task of particle interaction simulation. The first QGNN is a speculative quantum-classical hybrid learning model that relies on the ability to…
We introduce a probability current analysis of excitation energy transfer between states of an open quantum system. Expressing the energy transfer through currents of excitation probability between the states in a site representation…